MMsINC Database Search


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MMsINC code: MMs02041643

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCCCC2)c1C(=O)NC

InChI:

InChI=1/C18H18Cl2N2O2S/c1-21-17(24)15-11-5-3-2-4-6-14(11)25-18(15)22-16(23)12-9-10(19)7-8-13(12)20/h7-9H,2-6H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2401 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -6.53862	SlogP: 4.93564	Reactive groups: 0

Topological Properties
Globularity: 0.0351421	Sterimol/B1: 1.969	Sterimol/B2: 2.70506	Sterimol/B3: 3.79532
Sterimol/B4: 9.82264	Sterimol/L: 16.7833

Surface and Volume Properties
Accessible surface: 616.04	Positive charged surface: 338.932	Negative charged surface: 277.108	Volume: 340.875
Hydrophobic surface: 549.963	Hydrophilic surface: 66.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.